[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate

C19H27ClN2O5S — CID 2652504

IUPAC[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate
SMILESCC(C)[C@H](C)NC(=O)COC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl
InChIInChI=1S/C19H27ClN2O5S/c1-13(2)14(3)21-18(23)12-27-19(24)16-11-15(7-8-17(16)20)28(25,26)22-9-5-4-6-10-22/h7-8,11,13-14H,4-6,9-10,12H2,1-3H3,(H,21,23)/t14-/m0/s1
InChIKeyQWJPQNDNJDRQSB-AWEZNQCLSA-N
MW430.95 g/mol
LogP2.83
Rot. Bonds7

About [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate

[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate (PubChem CID 2652504) has the molecular formula C19H27ClN2O5S and a molecular weight of 430.95 g/mol. Its IUPAC name is [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate
PubChem CID2652504
Molecular FormulaC19H27ClN2O5S
Molecular Weight430.95 g/mol
Exact Mass430.13
IUPAC Name[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate
SMILESCC(C)[C@H](C)NC(=O)COC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl
InChIInChI=1S/C19H27ClN2O5S/c1-13(2)14(3)21-18(23)12-27-19(24)16-11-15(7-8-17(16)20)28(25,26)22-9-5-4-6-10-22/h7-8,11,13-14H,4-6,9-10,12H2,1-3H3,(H,21,23)/t14-/m0/s1
InChIKeyQWJPQNDNJDRQSB-AWEZNQCLSA-N
XLogP2.83
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.95
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate with MolForge

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Related Compounds

[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate
CID 2599155
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate
CID 2599121
(2-oxo-2-piperidin-1-ylethyl) 2-chloro-5-piperidin-1-ylsulfonylbenzoate
CID 2347384
propan-2-yl 2-chloro-5-piperidin-1-ylsulfonylbenzoate
CID 46668568
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate
CID 2599269
[2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate
CID 16533443
[2-(1-methoxypropan-2-ylamino)-2-oxoethyl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate
CID 55318428
[2-(2-methoxyanilino)-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate
CID 2599302
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-(4-piperidin-1-ylsulfonylphenyl)propanoate
CID 7833231
[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate
CID 41166521
[2-(2-cyanoethylamino)-2-oxoethyl] 2-chloro-5-pyrrolidin-1-ylsulfonylbenzoate
CID 7902125
[2-(2,4-difluoroanilino)-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate
CID 16533453

Frequently Asked Questions

What is the IUPAC name of [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate?
The IUPAC name of [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate (CID 2652504) is [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate.
What is the SMILES notation for [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate?
The canonical SMILES for [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate is CC(C)[C@H](C)NC(=O)COC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl.
What is the InChIKey of [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate?
The InChIKey is QWJPQNDNJDRQSB-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H27ClN2O5S/c1-13(2)14(3)21-18(23)12-27-19(24)16-11-15(7-8-17(16)20)28(25,26)22-9-5-4-6-10-22/h7-8,11,13-14H,4-6,9-10,12H2,1-3H3,(H,21,23)/t14-/m0/s1.
What are the key properties of [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate?
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate has a molecular weight of 430.95 g/mol, XLogP of 2.83, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 2652504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).